2-(4-fluoropentylsulfanyl)-4-methylpentanoic acid

C11H21FO2S — CID 87339766

IUPAC2-(4-fluoropentylsulfanyl)-4-methylpentanoic acid
SMILESCC(C)CC(SCCCC(C)F)C(=O)O
InChIInChI=1S/C11H21FO2S/c1-8(2)7-10(11(13)14)15-6-4-5-9(3)12/h8-10H,4-7H2,1-3H3,(H,13,14)
InChIKeyKGPIGNGCNOSLOT-UHFFFAOYSA-N
MW236.35 g/mol
LogP3.36
Rot. Bonds8

About 2-(4-fluoropentylsulfanyl)-4-methylpentanoic acid

2-(4-fluoropentylsulfanyl)-4-methylpentanoic acid (PubChem CID 87339766) has the molecular formula C11H21FO2S and a molecular weight of 236.35 g/mol. Its IUPAC name is 2-(4-fluoropentylsulfanyl)-4-methylpentanoic acid.

Molecular Properties

Compound Name2-(4-fluoropentylsulfanyl)-4-methylpentanoic acid
PubChem CID87339766
Molecular FormulaC11H21FO2S
Molecular Weight236.35 g/mol
Exact Mass236.12
IUPAC Name2-(4-fluoropentylsulfanyl)-4-methylpentanoic acid
SMILESCC(C)CC(SCCCC(C)F)C(=O)O
InChIInChI=1S/C11H21FO2S/c1-8(2)7-10(11(13)14)15-6-4-5-9(3)12/h8-10H,4-7H2,1-3H3,(H,13,14)
InChIKeyKGPIGNGCNOSLOT-UHFFFAOYSA-N
XLogP3.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoropentylsulfanyl)-4-methylpentanoic acid?
The IUPAC name of 2-(4-fluoropentylsulfanyl)-4-methylpentanoic acid (CID 87339766) is 2-(4-fluoropentylsulfanyl)-4-methylpentanoic acid.
What is the SMILES notation for 2-(4-fluoropentylsulfanyl)-4-methylpentanoic acid?
The canonical SMILES for 2-(4-fluoropentylsulfanyl)-4-methylpentanoic acid is CC(C)CC(SCCCC(C)F)C(=O)O.
What is the InChIKey of 2-(4-fluoropentylsulfanyl)-4-methylpentanoic acid?
The InChIKey is KGPIGNGCNOSLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21FO2S/c1-8(2)7-10(11(13)14)15-6-4-5-9(3)12/h8-10H,4-7H2,1-3H3,(H,13,14).
What are the key properties of 2-(4-fluoropentylsulfanyl)-4-methylpentanoic acid?
2-(4-fluoropentylsulfanyl)-4-methylpentanoic acid has a molecular weight of 236.35 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoropentylsulfanyl)-4-methylpentanoic acid is sourced from PubChem (CID 87339766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).